6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine

C21H31N5 — CID 174852415

IUPAC6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCc1cc(C)cc(-c2cc(NCC3CCCN3CC(C)C)nc(N)n2)c1
InChIInChI=1S/C21H31N5/c1-14(2)13-26-7-5-6-18(26)12-23-20-11-19(24-21(22)25-20)17-9-15(3)8-16(4)10-17/h8-11,14,18H,5-7,12-13H2,1-4H3,(H3,22,23,24,25)
InChIKeyAJSPQHYBEAMCSH-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.87
Rot. Bonds6

About 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine

6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 174852415) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
PubChem CID174852415
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC Name6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCc1cc(C)cc(-c2cc(NCC3CCCN3CC(C)C)nc(N)n2)c1
InChIInChI=1S/C21H31N5/c1-14(2)13-26-7-5-6-18(26)12-23-20-11-19(24-21(22)25-20)17-9-15(3)8-16(4)10-17/h8-11,14,18H,5-7,12-13H2,1-4H3,(H3,22,23,24,25)
InChIKeyAJSPQHYBEAMCSH-UHFFFAOYSA-N
XLogP3.87
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine (CID 174852415) is 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine is Cc1cc(C)cc(-c2cc(NCC3CCCN3CC(C)C)nc(N)n2)c1.
What is the InChIKey of 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is AJSPQHYBEAMCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-14(2)13-26-7-5-6-18(26)12-23-20-11-19(24-21(22)25-20)17-9-15(3)8-16(4)10-17/h8-11,14,18H,5-7,12-13H2,1-4H3,(H3,22,23,24,25).
What are the key properties of 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine?
6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 353.51 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenyl)-4-N-[[1-(2-methylpropyl)pyrrolidin-2-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 174852415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).